CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-616.544400
Energy at 298.15K	-616.551495
HF Energy	-616.305505
Nuclear repulsion energy	205.212679

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3185	7.70
2	A'	3140	3140	17.04
3	A'	3127	3127	17.34
4	A'	3087	3087	19.94
5	A'	3043	3043	28.37
6	A'	1747	1747	0.75
7	A'	1509	1509	12.60
8	A'	1488	1488	2.67
9	A'	1430	1430	3.42
10	A'	1351	1351	26.97
11	A'	1336	1336	12.00
12	A'	1311	1311	1.39
13	A'	1132	1132	0.17
14	A'	1057	1057	10.61
15	A'	922	922	9.75
16	A'	719	719	21.88
17	A'	588	588	5.28
18	A'	337	337	1.15
19	A'	173	173	0.65
20	A"	3134	3134	7.20
21	A"	3099	3099	21.55
22	A"	1495	1495	7.58
23	A"	1214	1214	4.45
24	A"	1077	1077	0.65
25	A"	996	996	41.24
26	A"	961	961	0.00
27	A"	730	730	0.43
28	A"	240	240	4.80
29	A"	204	204	1.62
30	A"	111	111	1.48

Unscaled Zero Point Vibrational Energy (zpe) 21971.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21971.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G**

A	B	C
0.35012	0.06000	0.05221

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.298	0.000
C2	0.000	1.016	0.000
C3	1.220	0.481	0.000
C4	2.491	1.277	0.000
Cl5	-1.193	-1.500	0.000
H6	-1.898	0.561	0.883
H7	-1.898	0.561	-0.883
H8	-0.110	2.100	0.000
H9	1.319	-0.600	0.000
H10	2.294	2.351	0.000
H11	3.098	1.040	0.879
H12	3.098	1.040	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4987	2.5420	3.9306	1.8024	1.0905	1.0905	2.1681	2.7831	4.1521	4.5612	4.5612
C2	1.4987		1.3320	2.5048	2.7845	2.1427	2.1427	1.0893	2.0858	2.6537	3.2206	3.2206
C3	2.5420	1.3320		1.4999	3.1218	3.2419	3.2419	2.0947	1.0855	2.1560	2.1478	2.1478
C4	3.9306	2.5048	1.4999		4.6133	4.5345	4.5345	2.7279	2.2128	1.0917	1.0941	1.0941
Cl5	1.8024	2.7845	3.1218	4.6133		2.3509	2.3509	3.7594	2.6679	5.1945	5.0632	5.0632
H6	1.0905	2.1427	3.2419	4.5345	2.3509		1.7666	2.5195	3.5325	4.6429	5.0196	5.3199
H7	1.0905	2.1427	3.2419	4.5345	2.3509	1.7666		2.5195	3.5325	4.6429	5.3199	5.0196
H8	2.1681	1.0893	2.0947	2.7279	3.7594	2.5195	2.5195		3.0543	2.4164	3.4910	3.4910
H9	2.7831	2.0858	1.0855	2.2128	2.6679	3.5325	3.5325	3.0543		3.1074	2.5744	2.5744
H10	4.1521	2.6537	2.1560	1.0917	5.1945	4.6429	4.6429	2.4164	3.1074		1.7714	1.7714
H11	4.5612	3.2206	2.1478	1.0941	5.0632	5.0196	5.3199	3.4910	2.5744	1.7714		1.7576
H12	4.5612	3.2206	2.1478	1.0941	5.0632	5.3199	5.0196	3.4910	2.5744	1.7714	1.7576

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.695	C1	C2	H8	112.849
C2	C1	Cl5	114.717	C2	C1	H6	110.710
C2	C1	H7	110.710	C2	C3	C4	124.279
C2	C3	H9	118.909	C3	C2	H8	119.456
C3	C4	H10	111.623	C3	C4	H11	110.819
C3	C4	H12	110.819	C4	C3	H9	116.813
Cl5	C1	H6	106.086	Cl5	C1	H7	106.086
H6	C1	H7	108.191	H10	C4	H11	108.267
H10	C4	H12	108.267	H11	C4	H12	106.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	C	-0.147
3	C	-0.123
4	C	-0.271
5	Cl	-0.125
6	H	0.166
7	H	0.166
8	H	0.102
9	H	0.125
10	H	0.104
11	H	0.118
12	H	0.118

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.380	2.020	0.000	2.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.479	-2.786	0.000
y	-2.786	-39.330	0.000
z	0.000	0.000	-40.058

Traceless
	x	y	z
x	3.215	-2.786	0.000
y	-2.786	-1.062	0.000
z	0.000	0.000	-2.153

Polar
3z²-r²	-4.307
x²-y²	2.851
xy	-2.786
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.186	0.461	0.000
y	0.461	9.000	0.000
z	0.000	0.000	5.266

<r²> (average value of r²) Å²

<r²>	210.620
(<r²>)^1/2	14.513

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-616.547082
Energy at 298.15K	-616.554145
HF Energy	-616.308226
Nuclear repulsion energy	200.990869

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3178	17.88
2	A	3163	3163	4.09
3	A	3149	3149	25.19
4	A	3130	3130	5.78
5	A	3109	3109	18.33
6	A	3100	3100	19.26
7	A	3044	3044	24.35
8	A	1732	1732	12.60
9	A	1507	1507	14.67
10	A	1494	1494	7.92
11	A	1493	1493	3.76
12	A	1428	1428	2.51
13	A	1356	1356	10.23
14	A	1339	1339	2.16
15	A	1305	1305	38.38
16	A	1219	1219	3.24
17	A	1136	1136	0.92
18	A	1105	1105	2.66
19	A	1075	1075	0.96
20	A	1002	1002	38.49
21	A	963	963	10.33
22	A	896	896	2.89
23	A	804	804	13.39
24	A	687	687	64.37
25	A	497	497	1.60
26	A	354	354	3.87
27	A	279	279	2.04
28	A	209	209	1.04
29	A	159	159	2.32
30	A	89	89	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21999.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21999.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G**

A	B	C
0.48179	0.04909	0.04729

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.839	0.087
C2	0.521	0.207	0.456
C3	1.593	0.218	-0.340
C4	2.921	-0.387	0.001
Cl5	-2.095	-0.408	-0.092
H6	-1.135	1.520	0.856
H7	-0.714	1.359	-0.867
H8	0.564	-0.279	1.427
H9	1.514	0.700	-1.313
H10	2.905	-0.851	0.988
H11	3.198	-1.150	-0.733
H12	3.711	0.369	-0.013

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4878	2.4849	3.8945	1.8252	1.0885	1.0877	2.1994	2.6867	4.1486	4.5176	4.5114
C2	1.4878		1.3354	2.5140	2.7425	2.1506	2.1447	1.0867	2.0876	2.6626	3.2282	3.2286
C3	2.4849	1.3354		1.4983	3.7492	3.2509	2.6272	2.1041	1.0887	2.1516	2.1450	2.1483
C4	3.8945	2.5140	1.4983		5.0165	4.5628	4.1247	2.7566	2.2105	1.0913	1.0941	1.0942
Cl5	1.8252	2.7425	3.7492	5.0165		2.3533	2.3730	3.0648	3.9679	5.1348	5.3825	5.8584
H6	1.0885	2.1506	3.2509	4.5628	2.3533		1.7803	2.5396	3.5207	4.6866	5.3317	5.0561
H7	1.0877	2.1447	2.6272	4.1247	2.3730	1.7803		3.0944	2.3662	4.6287	4.6492	4.6141
H8	2.1994	1.0867	2.1041	2.7566	3.0648	2.5396	3.0944		3.0606	2.4496	3.5156	3.5208
H9	2.6867	2.0876	1.0887	2.2105	3.9679	3.5207	2.3662	3.0606		3.1044	2.5675	2.5743
H10	4.1486	2.6626	2.1516	1.0913	5.1348	4.6866	4.6287	2.4496	3.1044		1.7718	1.7720
H11	4.5176	3.2282	2.1450	1.0941	5.3825	5.3317	4.6492	3.5156	2.5675	1.7718		1.7581
H12	4.5114	3.2286	2.1483	1.0942	5.8584	5.0561	4.6141	3.5208	2.5743	1.7720	1.7581

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.234	C1	C2	H8	116.500
C2	C1	Cl5	111.341	C2	C1	H6	112.264
C2	C1	H7	111.826	C2	C3	C4	124.942
C2	C3	H9	118.550	C3	C2	H8	120.266
C3	C4	H10	111.406	C3	C4	H11	110.705
C3	C4	H12	110.962	C4	C3	H9	116.508
Cl5	C1	H6	104.908	Cl5	C1	H7	106.336
H6	C1	H7	109.783	H10	C4	H11	108.340
H10	C4	H12	108.353	H11	C4	H12	106.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	C	-0.098
3	C	-0.126
4	C	-0.271
5	Cl	-0.120
6	H	0.169
7	H	0.160
8	H	0.110
9	H	0.099
10	H	0.110
11	H	0.122
12	H	0.119

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.295	1.257	0.111	2.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.706	-2.063	-0.988
y	-2.063	-38.605	-0.766
z	-0.988	-0.766	-37.762

Traceless
	x	y	z
x	-2.522	-2.063	-0.988
y	-2.063	0.629	-0.766
z	-0.988	-0.766	1.893

Polar
3z²-r²	3.787
x²-y²	-2.101
xy	-2.063
xz	-0.988
yz	-0.766

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.008	0.392	-0.756
y	0.392	6.610	-0.245
z	-0.756	-0.245	6.703

<r²> (average value of r²) Å²

<r²>	231.767
(<r²>)^1/2	15.224

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: B2PLYP/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: B2PLYP/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)